(2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate

C18H13ClO4 — CID 10019428

IUPAC(2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESCc1ccccc1OC(=O)c1cc2cc(CCl)ccc2oc1=O
InChIInChI=1S/C18H13ClO4/c1-11-4-2-3-5-15(11)22-17(20)14-9-13-8-12(10-19)6-7-16(13)23-18(14)21/h2-9H,10H2,1H3
InChIKeyMQSUFJBIHSXXJW-UHFFFAOYSA-N
MW328.75 g/mol
LogP4.06
Rot. Bonds3

About (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate

(2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate (PubChem CID 10019428) has the molecular formula C18H13ClO4 and a molecular weight of 328.75 g/mol. Its IUPAC name is (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
PubChem CID10019428
Molecular FormulaC18H13ClO4
Molecular Weight328.75 g/mol
Exact Mass328.05
IUPAC Name(2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESCc1ccccc1OC(=O)c1cc2cc(CCl)ccc2oc1=O
InChIInChI=1S/C18H13ClO4/c1-11-4-2-3-5-15(11)22-17(20)14-9-13-8-12(10-19)6-7-16(13)23-18(14)21/h2-9H,10H2,1H3
InChIKeyMQSUFJBIHSXXJW-UHFFFAOYSA-N
XLogP4.06
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate (CID 10019428) is (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate is Cc1ccccc1OC(=O)c1cc2cc(CCl)ccc2oc1=O.
What is the InChIKey of (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The InChIKey is MQSUFJBIHSXXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4/c1-11-4-2-3-5-15(11)22-17(20)14-9-13-8-12(10-19)6-7-16(13)23-18(14)21/h2-9H,10H2,1H3.
What are the key properties of (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
(2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate has a molecular weight of 328.75 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 10019428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).